1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea

C42H50ClFN2O5 — CID 4065296

IUPAC1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C42H50ClFN2O5/c1-28-9-7-20-41(2)36(19-21-42(41,50)27-46(26-32-12-8-22-51-32)40(49)45-30-10-4-3-5-11-30)33-18-16-29(23-31(47)17-15-28)24-34(33)39(48)25-35-37(43)13-6-14-38(35)44/h3-6,9-11,13-14,16,18,24,31-32,36,47,50H,7-8,12,15,17,19-23,25-27H2,1-2H3,(H,45,49)
InChIKeyDUTUGMSVXZZZEI-UHFFFAOYSA-N
MW717.32 g/mol
LogP8.66
Rot. Bonds8

About 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (PubChem CID 4065296) has the molecular formula C42H50ClFN2O5 and a molecular weight of 717.32 g/mol. Its IUPAC name is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.

Molecular Properties

Compound Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
PubChem CID4065296
Molecular FormulaC42H50ClFN2O5
Molecular Weight717.32 g/mol
Exact Mass716.34
IUPAC Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C42H50ClFN2O5/c1-28-9-7-20-41(2)36(19-21-42(41,50)27-46(26-32-12-8-22-51-32)40(49)45-30-10-4-3-5-11-30)33-18-16-29(23-31(47)17-15-28)24-34(33)39(48)25-35-37(43)13-6-14-38(35)44/h3-6,9-11,13-14,16,18,24,31-32,36,47,50H,7-8,12,15,17,19-23,25-27H2,1-2H3,(H,45,49)
InChIKeyDUTUGMSVXZZZEI-UHFFFAOYSA-N
XLogP8.66
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.32
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?
The IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (CID 4065296) is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.
What is the SMILES notation for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?
The canonical SMILES for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?
The InChIKey is DUTUGMSVXZZZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClFN2O5/c1-28-9-7-20-41(2)36(19-21-42(41,50)27-46(26-32-12-8-22-51-32)40(49)45-30-10-4-3-5-11-30)33-18-16-29(23-31(47)17-15-28)24-34(33)39(48)25-35-37(43)13-6-14-38(35)44/h3-6,9-11,13-14,16,18,24,31-32,36,47,50H,7-8,12,15,17,19-23,25-27H2,1-2H3,(H,45,49).
What are the key properties of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?
1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea has a molecular weight of 717.32 g/mol, XLogP of 8.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is sourced from PubChem (CID 4065296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).